argon;2-(5-bromo-1H-indol-3-yl)acetic acid;cyclohexylboronic acid;2-(5-cyclohexyl-1H-indol-3-yl)acetic acid

C32H40Ar2BBrN2O6 — CID 160643165

IUPACargon;2-(5-bromo-1H-indol-3-yl)acetic acid;cyclohexylboronic acid;2-(5-cyclohexyl-1H-indol-3-yl)acetic acid
SMILESO=C(O)Cc1c[nH]c2ccc(Br)cc12.O=C(O)Cc1c[nH]c2ccc(C3CCCCC3)cc12.OB(O)C1CCCCC1.[Ar].[Ar]
InChIInChI=1S/C16H19NO2.C10H8BrNO2.C6H13BO2.2Ar/c18-16(19)9-13-10-17-15-7-6-12(8-14(13)15)11-4-2-1-3-5-11;11-7-1-2-9-8(4-7)6(5-12-9)3-10(13)14;8-7(9)6-4-2-1-3-5-6;;/h6-8,10-11,17H,1-5,9H2,(H,18,19);1-2,4-5,12H,3H2,(H,13,14);6,8-9H,1-5H2;;
InChIKeyRJLHEOMUOATGIF-UHFFFAOYSA-N
MW719.29 g/mol
LogP7.19
Rot. Bonds6

About argon;2-(5-bromo-1H-indol-3-yl)acetic acid;cyclohexylboronic acid;2-(5-cyclohexyl-1H-indol-3-yl)acetic acid

argon;2-(5-bromo-1H-indol-3-yl)acetic acid;cyclohexylboronic acid;2-(5-cyclohexyl-1H-indol-3-yl)acetic acid (PubChem CID 160643165) has the molecular formula C32H40Ar2BBrN2O6 and a molecular weight of 719.29 g/mol. Its IUPAC name is argon;2-(5-bromo-1H-indol-3-yl)acetic acid;cyclohexylboronic acid;2-(5-cyclohexyl-1H-indol-3-yl)acetic acid.

Molecular Properties

Compound Nameargon;2-(5-bromo-1H-indol-3-yl)acetic acid;cyclohexylboronic acid;2-(5-cyclohexyl-1H-indol-3-yl)acetic acid
PubChem CID160643165
Molecular FormulaC32H40Ar2BBrN2O6
Molecular Weight719.29 g/mol
Exact Mass718.14
IUPAC Nameargon;2-(5-bromo-1H-indol-3-yl)acetic acid;cyclohexylboronic acid;2-(5-cyclohexyl-1H-indol-3-yl)acetic acid
SMILESO=C(O)Cc1c[nH]c2ccc(Br)cc12.O=C(O)Cc1c[nH]c2ccc(C3CCCCC3)cc12.OB(O)C1CCCCC1.[Ar].[Ar]
InChIInChI=1S/C16H19NO2.C10H8BrNO2.C6H13BO2.2Ar/c18-16(19)9-13-10-17-15-7-6-12(8-14(13)15)11-4-2-1-3-5-11;11-7-1-2-9-8(4-7)6(5-12-9)3-10(13)14;8-7(9)6-4-2-1-3-5-6;;/h6-8,10-11,17H,1-5,9H2,(H,18,19);1-2,4-5,12H,3H2,(H,13,14);6,8-9H,1-5H2;;
InChIKeyRJLHEOMUOATGIF-UHFFFAOYSA-N
XLogP7.19
TPSA146.64 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500719.29
LogP ≤ 57.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

5-Bromo-3-indoleacetic acid
CID 96734
2,2-Bis(3,3'-indolyl)-isocaproic acid
CID 10641320
5-Adamantyl-IAA
CID 154703793
2-(Indol-3-ylmethyl)indol-3-ylacetic acid
CID 129287
DL-Tryptophan, N-((5-bromo-1H-indol-3-yl)oxocetyl)-
CID 24847441
3-amino-2-(5-bromo-1H-indol-3-yl)propanoic acid;hydrochloride
CID 49861157
2-[1-[5-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]pentyl]indol-3-yl]-2-oxoacetic acid
CID 177376163
1h-Indole-3-acetic acid,a-1h-indol-3-yl-
CID 9882462
Indole-3-acetic acid indole-3-butyric acid
CID 11581659
2-(5-([1,1'-biphenyl]-4-yl)-1H-indol-3-yl)acetic acid
CID 131953217
2-(5-bromo-1H-indol-3-yl)-2-fluoroacetic acid
CID 150483543
2,3-bis(5-bromo-1H-indol-3-yl)propanoic acid
CID 49775931

Frequently Asked Questions

What is the IUPAC name of argon;2-(5-bromo-1H-indol-3-yl)acetic acid;cyclohexylboronic acid;2-(5-cyclohexyl-1H-indol-3-yl)acetic acid?
The IUPAC name of argon;2-(5-bromo-1H-indol-3-yl)acetic acid;cyclohexylboronic acid;2-(5-cyclohexyl-1H-indol-3-yl)acetic acid (CID 160643165) is argon;2-(5-bromo-1H-indol-3-yl)acetic acid;cyclohexylboronic acid;2-(5-cyclohexyl-1H-indol-3-yl)acetic acid.
What is the SMILES notation for argon;2-(5-bromo-1H-indol-3-yl)acetic acid;cyclohexylboronic acid;2-(5-cyclohexyl-1H-indol-3-yl)acetic acid?
The canonical SMILES for argon;2-(5-bromo-1H-indol-3-yl)acetic acid;cyclohexylboronic acid;2-(5-cyclohexyl-1H-indol-3-yl)acetic acid is O=C(O)Cc1c[nH]c2ccc(Br)cc12.O=C(O)Cc1c[nH]c2ccc(C3CCCCC3)cc12.OB(O)C1CCCCC1.[Ar].[Ar].
What is the InChIKey of argon;2-(5-bromo-1H-indol-3-yl)acetic acid;cyclohexylboronic acid;2-(5-cyclohexyl-1H-indol-3-yl)acetic acid?
The InChIKey is RJLHEOMUOATGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2.C10H8BrNO2.C6H13BO2.2Ar/c18-16(19)9-13-10-17-15-7-6-12(8-14(13)15)11-4-2-1-3-5-11;11-7-1-2-9-8(4-7)6(5-12-9)3-10(13)14;8-7(9)6-4-2-1-3-5-6;;/h6-8,10-11,17H,1-5,9H2,(H,18,19);1-2,4-5,12H,3H2,(H,13,14);6,8-9H,1-5H2;;.
What are the key properties of argon;2-(5-bromo-1H-indol-3-yl)acetic acid;cyclohexylboronic acid;2-(5-cyclohexyl-1H-indol-3-yl)acetic acid?
argon;2-(5-bromo-1H-indol-3-yl)acetic acid;cyclohexylboronic acid;2-(5-cyclohexyl-1H-indol-3-yl)acetic acid has a molecular weight of 719.29 g/mol, XLogP of 7.19, 6 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for argon;2-(5-bromo-1H-indol-3-yl)acetic acid;cyclohexylboronic acid;2-(5-cyclohexyl-1H-indol-3-yl)acetic acid is sourced from PubChem (CID 160643165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).